[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C33H52N2O5 — CID 157169813

IUPAC[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(C1CCCCC1)C(=O)[C@@H]3C
InChIInChI=1S/C33H52N2O5/c1-20-11-14-33-15-12-25(39-5)27(33)32(20,4)26(17-31(3,28(36)21(33)2)23-9-7-6-8-10-23)40-30(38)34-29(37)24-19-35-16-13-22(24)18-35/h20-27H,6-19H2,1-5H3,(H,34,37,38)/t20-,21+,22-,24+,25?,26-,27?,31+,32+,33?/m1/s1
InChIKeyNOAQRSQKKFYSKV-YAMLMYJZSA-N
MW556.79 g/mol
LogP5.60
Rot. Bonds4

About [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 157169813) has the molecular formula C33H52N2O5 and a molecular weight of 556.79 g/mol. Its IUPAC name is [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID157169813
Molecular FormulaC33H52N2O5
Molecular Weight556.79 g/mol
Exact Mass556.39
IUPAC Name[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(C1CCCCC1)C(=O)[C@@H]3C
InChIInChI=1S/C33H52N2O5/c1-20-11-14-33-15-12-25(39-5)27(33)32(20,4)26(17-31(3,28(36)21(33)2)23-9-7-6-8-10-23)40-30(38)34-29(37)24-19-35-16-13-22(24)18-35/h20-27H,6-19H2,1-5H3,(H,34,37,38)/t20-,21+,22-,24+,25?,26-,27?,31+,32+,33?/m1/s1
InChIKeyNOAQRSQKKFYSKV-YAMLMYJZSA-N
XLogP5.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 157169813) is [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(C1CCCCC1)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is NOAQRSQKKFYSKV-YAMLMYJZSA-N. The full InChI is InChI=1S/C33H52N2O5/c1-20-11-14-33-15-12-25(39-5)27(33)32(20,4)26(17-31(3,28(36)21(33)2)23-9-7-6-8-10-23)40-30(38)34-29(37)24-19-35-16-13-22(24)18-35/h20-27H,6-19H2,1-5H3,(H,34,37,38)/t20-,21+,22-,24+,25?,26-,27?,31+,32+,33?/m1/s1.
What are the key properties of [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 556.79 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,14R)-4-cyclohexyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 157169813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).